em_pme.mdp

title           = Minimization  
;
; Parameters describing what to do, when to stop and what to save.
;
define          = -DFLEXIBLE    ; include flexible water
integrator      = steep         ; Algorithm (steep = steepest descent minimization)
emtol           = 1.0           ; Stop minimization when the maximum force < 1.0 kJ/mol
nsteps          = 1000        ; Maximum number of (minimization) steps to perform
nstenergy       = 10            ; Write energies to disk every nstenergy steps
nstxtcout       = 10            ; Write coordinates to disk every nstxtcout steps
xtc_grps        = System        ; Which coordinate group(s) to write to disk
energygrps      = System        ; Which energy group(s) to write to disk
;
; Parameters describing how to find the neighbors of each atom and how to
; calculate the interactions.
;
nstlist        =  5
ns_type        =  grid
cutoff-scheme  =  Verlet
rlist          =  1.4
rcoulomb       =  1.4
rvdw           =  1.4
coulombtype    =  cut-off
vdwtype        =  cut-off
pbc            =  xyz